2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

C14H14N2O4S3 — CID 46838002

IUPAC2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14N2O4S3/c17-22(18,10-14-16-6-7-21-14)12-8-15-9-13(12)23(19,20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2
InChIKeySOHSGJMQLBDTFB-UHFFFAOYSA-N
MW370.48 g/mol
LogP1.77
Rot. Bonds5

About 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 46838002) has the molecular formula C14H14N2O4S3 and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID46838002
Molecular FormulaC14H14N2O4S3
Molecular Weight370.48 g/mol
Exact Mass370.01
IUPAC Name2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14N2O4S3/c17-22(18,10-14-16-6-7-21-14)12-8-15-9-13(12)23(19,20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2
InChIKeySOHSGJMQLBDTFB-UHFFFAOYSA-N
XLogP1.77
TPSA96.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 46838002) is 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is O=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is SOHSGJMQLBDTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S3/c17-22(18,10-14-16-6-7-21-14)12-8-15-9-13(12)23(19,20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2.
What are the key properties of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 370.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 46838002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).